data_bmse000311 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000311 _Entry.Title Cytidine-5'-monophosphate _Entry.Version_type update _Entry.Submission_date 2007-12-13 _Entry.Accession_date 2007-12-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2007-12-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000311 _Entry.BMRB_internal_directory_name Cytidine_5_monophosphate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000311 2 Ian Lewis ? bmse000311 3 Francisca Jofre ? bmse000311 4 Samira Hamoudi ? bmse000311 5 Mark Anderson E. bmse000311 6 John Markley L. bmse000311 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000311 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000311 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000311 '1H chemical shifts' 8 bmse000311 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-12-13 2007-12-13 original BMRB 'Original spectra from MMC' bmse000311 2 . . 2008-01-22 2007-12-13 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000311 3 . . 2008-02-28 2007-12-13 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000311 4 . . 2008-03-21 2007-12-13 update Author '13C transition lists, 1H transition lists by Francisca Jofre' bmse000311 5 . . 2008-03-21 2007-12-13 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000311 6 . . 2008-04-24 2007-12-13 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000311 7 . . 2008-07-09 2007-12-13 update BMRB 'fixed misplaced 2D coordinates' bmse000311 8 . . 2008-10-21 2007-12-13 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000311 9 . . 2008-10-21 2007-12-13 update BMRB 'Added assembly and entity information' bmse000311 10 . . 2008-10-28 2007-12-13 update BMRB 'added image and structure file paths' bmse000311 11 . . 2008-11-03 2007-12-13 update BMRB 'Altered tag names due to dictionary update' bmse000311 12 . . 2009-07-20 2007-12-13 update BMRB 'Updated the InChI string to match PubChem' bmse000311 13 . . 2010-11-10 2007-12-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000311 14 . . 2010-11-30 2007-12-13 update BMRB 'Added 3 PDB IDs to Chem_comp_db_link' bmse000311 15 . . 2011-01-31 2007-12-13 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000311 16 . . 2011-03-04 2007-12-13 update BMRB 'Fixed peak list ID issue' bmse000311 17 . . 2011-04-04 2007-12-13 update BMRB 'Added Provenance tag to chem_comp' bmse000311 18 . . 2011-09-09 2007-12-13 update BMRB 'Brought up to date with latest Dictionary' bmse000311 19 . . 2011-09-21 2007-12-13 update BMRB 'Added base dir to data file path' bmse000311 20 . . 2011-12-14 2007-12-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000311 21 . . 2012-09-13 2007-12-13 update BMRB 'Added PubChem SID 85165113 to database loop' bmse000311 22 . . 2012-10-17 2007-12-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000311 23 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000311 24 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000311 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000311 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000311 1 2 T. Barrett T. ? bmse000311 1 3 D. Benson D. A. bmse000311 1 4 S. Bryant S. H. bmse000311 1 5 K. Canese K. ? bmse000311 1 6 V. Chetvenin V. ? bmse000311 1 7 D. Church D. M. bmse000311 1 8 M. DiCuccio M. ? bmse000311 1 9 R. Edgar R. ? bmse000311 1 10 S. Federhen S. ? bmse000311 1 11 L. Geer L. Y. bmse000311 1 12 W. Helmberg W. ? bmse000311 1 13 Y. Kapustin Y. ? bmse000311 1 14 D. Kenton D. L. bmse000311 1 15 O. Khovayko O. ? bmse000311 1 16 D. Lipman D. J. bmse000311 1 17 T. Madden T. L. bmse000311 1 18 D. Maglott D. R. bmse000311 1 19 J. Ostell J. ? bmse000311 1 20 K. Pruitt K. D. bmse000311 1 21 G. Schuler G. D. bmse000311 1 22 L. Schriml L. M. bmse000311 1 23 E. Sequeira E. ? bmse000311 1 24 S. Sherry S. T. bmse000311 1 25 K. Sirotkin K. ? bmse000311 1 26 A. Souvorov A. ? bmse000311 1 27 G. Starchenko G. ? bmse000311 1 28 T. Suzek T. O. bmse000311 1 29 R. Tatusov R. ? bmse000311 1 30 T. Tatusova T. A. bmse000311 1 31 L. Bagner L. ? bmse000311 1 32 E. Yaschenko E. ? bmse000311 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000311 _Assembly.ID 1 _Assembly.Name Cytidine-5'-monophosphate _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Cytidine-5'-monophosphate 1 $Cytidine-5-monophosphate yes native no no bmse000311 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cytidine-5-monophosphate _Entity.Sf_category entity _Entity.Sf_framecode Cytidine-5-monophosphate _Entity.Entry_ID bmse000311 _Entity.ID 1 _Entity.Name Cytidine-5'-monophosphate _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000311 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000311 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Cytidine-5-monophosphate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000311 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000311 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Cytidine-5-monophosphate 'chemical synthesis' bmse000311 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000311 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Cytidine-5'-monophosphate _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000311 _Chem_comp.InChI_code InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H14 N3 O8 P' _Chem_comp.Formula_weight 323.196521 _Chem_comp.Formula_mono_iso_wt_nat 323.0518509518 _Chem_comp.Formula_mono_iso_wt_13C 332.082044492 _Chem_comp.Formula_mono_iso_wt_15N 326.0429556314 _Chem_comp.Formula_mono_iso_wt_13C_15N 335.0731491716 _Chem_comp.Image_file_name bmse000311.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000311.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'Poly(cytidylic acid)' synonym bmse000311 1 '2(1H)-pyrimidinone, 4-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-' synonym bmse000311 1 "5'-Cytidylic acid, polymers (8CI)" synonym bmse000311 1 'Cytidylic acid' synonym bmse000311 1 Cytidine-5'-monophosphate synonym bmse000311 1 'Polyribocytidylic acid' synonym bmse000311 1 "Cytidine 5'-monophosphoric acid" synonym bmse000311 1 C-5'-P synonym bmse000311 1 5'-CMP synonym bmse000311 1 "cytidine 5'-monophosphate" synonym bmse000311 1 "Cytidine 5'-phosphoric acid" synonym bmse000311 1 'POLY C' synonym bmse000311 1 C25 synonym bmse000311 1 C5P synonym bmse000311 1 "5'-CYTIDYLIC ACID" synonym bmse000311 1 '2(1H)-Pyrimidinone, 4-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-' synonym bmse000311 1 "5'-Cytidylic acid" synonym bmse000311 1 "5'-cytidylic acid" synonym bmse000311 1 Poly(rC) synonym bmse000311 1 'CMP (nucleotide)' synonym bmse000311 1 "Cytidine 5'-(dihydrogenphosphate)" synonym bmse000311 1 "5'-Cytidylic acid, homopolymer (9CI)" synonym bmse000311 1 "1beta-Ribofuranosylcytosine 5'-phosphate, d-" synonym bmse000311 1 "Cytidine 5'-phosphate" synonym bmse000311 1 cytidine-P synonym bmse000311 1 'Polyribonucleotide complex C' synonym bmse000311 1 "Cytidine 5'-monophosphate" synonym bmse000311 1 'Cytidine monophosphate' synonym bmse000311 1 "Cytidine 3'-(dihydrogen phosphate)" synonym bmse000311 1 cytidylate synonym bmse000311 1 cytidine-phosphate synonym bmse000311 1 'Cytidine, mono(dihydrogen phosphate) (ester)' synonym bmse000311 1 CMP synonym bmse000311 1 CYTIDINE-5'-MONOPHOSPHATE synonym bmse000311 1 "5'-Cytidylic acid (8CI,9CI)" synonym bmse000311 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ; INCHI na na bmse000311 1 InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHI ALATIS 3.003 bmse000311 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID '[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate' PUBCHEM_IUPAC_NAME bmse000311 1 ; [(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000311 1 ; [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000311 1 ; [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate ; PUBCHEM_IUPAC_CAS_NAME bmse000311 1 ; [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000311 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O bmse000311 1 isomeric C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O bmse000311 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P21 P 6.8909 -3.2767 1 bmse000311 1 O20 O 5.0298 -0.8121 2 bmse000311 1 O13 O 3.1330 -2.5722 3 bmse000311 1 O14 O 2.4607 -0.5031 4 bmse000311 1 O19 O 6.3031 -2.4676 5 bmse000311 1 O15 O 2.4888 0.7757 6 bmse000311 1 O16 O 7.6999 -2.6889 7 bmse000311 1 O17 O 7.4787 -4.0857 8 bmse000311 1 O18 O 6.0819 -3.8645 9 bmse000311 1 N12 N 4.2208 0.7757 10 bmse000311 1 N11 N 3.3548 2.2757 11 bmse000311 1 N10 N 4.2208 3.7757 12 bmse000311 1 C6 C 3.7208 -1.7632 13 bmse000311 1 C7 C 3.4118 -0.8121 14 bmse000311 1 C4 C 4.7208 -1.7632 15 bmse000311 1 C8 C 4.2208 -0.2243 16 bmse000311 1 C3 C 5.3086 -2.5722 17 bmse000311 1 C2 C 5.0868 1.2757 18 bmse000311 1 C9 C 3.3548 1.2757 19 bmse000311 1 C1 C 5.0868 2.2757 20 bmse000311 1 C5 C 4.2208 2.7757 21 bmse000311 1 H27 H 3.1085 -1.6662 22 bmse000311 1 H28 H 2.9734 -1.2505 23 bmse000311 1 H26 H 5.3332 -1.6662 24 bmse000311 1 H29 H 3.6684 0.0572 25 bmse000311 1 H24 H 4.7514 -2.8440 26 bmse000311 1 H25 H 5.4795 -3.1682 27 bmse000311 1 H32 H 3.3852 -3.1386 28 bmse000311 1 H33 H 2.0000 -0.9179 29 bmse000311 1 H23 H 5.6238 0.9657 30 bmse000311 1 H22 H 5.6238 2.5857 31 bmse000311 1 H30 H 4.7578 4.0857 32 bmse000311 1 H31 H 3.6839 4.0857 33 bmse000311 1 H34 H 7.6351 -2.0723 34 bmse000311 1 H35 H 8.0953 -4.0209 35 bmse000311 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P21 P1 BMRB bmse000311 1 O20 O2 BMRB bmse000311 1 O13 O3 BMRB bmse000311 1 O14 O4 BMRB bmse000311 1 O19 O5 BMRB bmse000311 1 O15 O6 BMRB bmse000311 1 O16 O7 BMRB bmse000311 1 O17 O8 BMRB bmse000311 1 O18 O9 BMRB bmse000311 1 N12 N10 BMRB bmse000311 1 N11 N11 BMRB bmse000311 1 N10 N12 BMRB bmse000311 1 C6 C13 BMRB bmse000311 1 C7 C14 BMRB bmse000311 1 C4 C15 BMRB bmse000311 1 C8 C16 BMRB bmse000311 1 C3 C17 BMRB bmse000311 1 C2 C18 BMRB bmse000311 1 C9 C19 BMRB bmse000311 1 C1 C20 BMRB bmse000311 1 C5 C21 BMRB bmse000311 1 H27 H22 BMRB bmse000311 1 H28 H23 BMRB bmse000311 1 H26 H24 BMRB bmse000311 1 H29 H25 BMRB bmse000311 1 H24 H26 BMRB bmse000311 1 H25 H27 BMRB bmse000311 1 H32 H28 BMRB bmse000311 1 H33 H29 BMRB bmse000311 1 H23 H30 BMRB bmse000311 1 H22 H31 BMRB bmse000311 1 H30 H32 BMRB bmse000311 1 H31 H33 BMRB bmse000311 1 H34 H34 BMRB bmse000311 1 H35 H35 BMRB bmse000311 1 P21 P21 ALATIS bmse000311 1 O20 O20 ALATIS bmse000311 1 O13 O13 ALATIS bmse000311 1 O14 O14 ALATIS bmse000311 1 O19 O19 ALATIS bmse000311 1 O15 O15 ALATIS bmse000311 1 O16 O16 ALATIS bmse000311 1 O17 O17 ALATIS bmse000311 1 O18 O18 ALATIS bmse000311 1 N12 N12 ALATIS bmse000311 1 N11 N11 ALATIS bmse000311 1 N10 N10 ALATIS bmse000311 1 C6 C6 ALATIS bmse000311 1 C7 C7 ALATIS bmse000311 1 C4 C4 ALATIS bmse000311 1 C8 C8 ALATIS bmse000311 1 C3 C3 ALATIS bmse000311 1 C2 C2 ALATIS bmse000311 1 C9 C9 ALATIS bmse000311 1 C1 C1 ALATIS bmse000311 1 C5 C5 ALATIS bmse000311 1 H27 H27 ALATIS bmse000311 1 H28 H28 ALATIS bmse000311 1 H26 H26 ALATIS bmse000311 1 H29 H29 ALATIS bmse000311 1 H24 H24 ALATIS bmse000311 1 H25 H25 ALATIS bmse000311 1 H32 H32 ALATIS bmse000311 1 H33 H33 ALATIS bmse000311 1 H23 H23 ALATIS bmse000311 1 H22 H22 ALATIS bmse000311 1 H30 H30 ALATIS bmse000311 1 H31 H31 ALATIS bmse000311 1 H34 H34 ALATIS bmse000311 1 H35 H35 ALATIS bmse000311 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING P21 O19 bmse000311 1 2 covalent SING P21 O16 bmse000311 1 3 covalent SING P21 O17 bmse000311 1 4 covalent DOUB P21 O18 bmse000311 1 5 covalent SING O20 C4 bmse000311 1 6 covalent SING O20 C8 bmse000311 1 7 covalent SING C6 O13 bmse000311 1 8 covalent SING O13 H32 bmse000311 1 9 covalent SING C7 O14 bmse000311 1 10 covalent SING O14 H33 bmse000311 1 11 covalent SING O19 C3 bmse000311 1 12 covalent DOUB O15 C9 bmse000311 1 13 covalent SING O16 H34 bmse000311 1 14 covalent SING O17 H35 bmse000311 1 15 covalent SING C8 N12 bmse000311 1 16 covalent SING N12 C2 bmse000311 1 17 covalent SING N12 C9 bmse000311 1 18 covalent SING N11 C9 bmse000311 1 19 covalent DOUB N11 C5 bmse000311 1 20 covalent SING N10 C5 bmse000311 1 21 covalent SING N10 H30 bmse000311 1 22 covalent SING N10 H31 bmse000311 1 23 covalent SING C6 C7 bmse000311 1 24 covalent SING C6 C4 bmse000311 1 25 covalent SING C6 H27 bmse000311 1 26 covalent SING C7 C8 bmse000311 1 27 covalent SING C7 H28 bmse000311 1 28 covalent SING C4 C3 bmse000311 1 29 covalent SING C4 H26 bmse000311 1 30 covalent SING C8 H29 bmse000311 1 31 covalent SING C3 H24 bmse000311 1 32 covalent SING C3 H25 bmse000311 1 33 covalent DOUB C2 C1 bmse000311 1 34 covalent SING C2 H23 bmse000311 1 35 covalent SING C1 C5 bmse000311 1 36 covalent SING C1 H22 bmse000311 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165113 sid Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PubChem 6131 cid Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PubChem 149026 sid Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PubChem 29225134 sid Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PubChem 3725901 sid Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PubChem 29196208 sid Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PubChem 15047295 sid Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PubChem 841433 sid Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PubChem 7886446 sid Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PubChem 824496 sid Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PubChem 24892358 sid Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PubChem 14801515 sid Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PubChem 3357 sid Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PubChem 8144170 sid Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PubChem 177161 sid Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no 'CAS Registry' 30811-80-4 'registry number' Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no 'CAS Registry' 63-37-6 'registry number' Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no 'CAS Registry' 162756-87-8 'registry number' Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no 'CAS Registry' 293738-08-6 'registry number' Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no 'CAS Registry' 55679-92-0 'registry number' Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no 'CAS Registry' 84-52-6 'registry number' Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no 'Thomson Pharma' 00062618 ? Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no SMID C5P ? Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no ChemIDplus 030811804 ? Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no ChEBI CHEBI:17361 ? Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no ChemSpider 5901 ? Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no EINECS 200-556-6 ? Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no KEGG C00055 'compound ID' Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no BIND 709 ? Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no Sigma-Aldrich C1131_SIGMA ? Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no 'Beilstein Handbook Reference' 4-25-00-03673 ? Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no MMDB 19876.3 ? Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no NIAID 221903 ? Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PDB C 'Chemical Component' Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PDB C25 'Chemical Component' Cytidine-5'-monophosphate 'matching entry' bmse000311 1 no PDB C5P 'Chemical Component' Cytidine-5'-monophosphate 'matching entry' bmse000311 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000311 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000311 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "Cytidine-5'-monophosphate (batch compound from sigma)" 'natural abundance' 1 $Cytidine-5-monophosphate Solute 100 mM sigma "Cytidine-5'-monophosphate (batch compound from sigma)" bmse000311 1 2 D2O ? 1 ? Solvent 100 % ? ? bmse000311 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? bmse000311 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? bmse000311 1 5 DSS ? 1 ? Reference 500 uM ? ? bmse000311 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000311 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000311 1 temperature 298 K bmse000311 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000311 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000311 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000311 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000311 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000311 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000311 2 Processing bmse000311 2 'Data analysis' bmse000311 2 'Peak picking' bmse000311 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000311 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000311 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000311 3 'Peak picking' bmse000311 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000311 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000311 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000311 4 'Peak picking' bmse000311 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000311 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000311 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000311 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000311 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000311 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000311 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000311 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000311 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000311 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000311 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000311 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000311 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000311 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000311 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000311 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000311 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000311 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000311 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000311 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000311 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000311 1 7 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000311 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000311 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000311 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000311 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000311 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000311 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000311 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000311 1 3 '1D 13C' 1 $sample_1 bmse000311 1 4 '1D DEPT90' 1 $sample_1 bmse000311 1 5 '1D DEPT135' 1 $sample_1 bmse000311 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000311 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000311 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000311 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C6 C 13 72.38 0.01 1 C13 ? bmse000311 1 2 1 1 1 C7 C 13 77.0616 0.01 1 C14 ? bmse000311 1 3 1 1 1 C4 C 13 86.2398 0.01 1 C15 ? bmse000311 1 4 1 1 1 C8 C 13 91.8494 0.01 1 C16 ? bmse000311 1 5 1 1 1 C3 C 13 65.6502 0.01 1 C17 ? bmse000311 1 6 1 1 1 C2 C 13 144.5966 0.01 1 C18 ? bmse000311 1 7 1 1 1 C9 C 13 160.5539 0.01 1 C19 ? bmse000311 1 8 1 1 1 C1 C 13 99.3758 0.01 1 C20 ? bmse000311 1 9 1 1 1 C5 C 13 168.9094 0.01 1 C21 ? bmse000311 1 10 1 1 1 H27 H 1 4.3364 0.005 4 H22 'strong coupling, degeneracy with H23' bmse000311 1 11 1 1 1 H28 H 1 4.3364 0.005 4 H23 'strong coupling, degeneracy with H22' bmse000311 1 12 1 1 1 H26 H 1 4.2384 0.005 1 H24 ? bmse000311 1 13 1 1 1 H29 H 1 5.996 0.005 1 H25 ? bmse000311 1 14 1 1 1 H24 H 1 4.050 0.005 2 H26 'ambiguity with H27' bmse000311 1 15 1 1 1 H25 H 1 3.969 0.005 2 H27 'ambiguity with H26' bmse000311 1 16 1 1 1 H23 H 1 8.0844 0.005 1 H30 ? bmse000311 1 17 1 1 1 H22 H 1 6.123 0.005 1 H31 ? bmse000311 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000311 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000311 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000311 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000311 1 2 bmse000311 1 3 bmse000311 1 4 bmse000311 1 5 bmse000311 1 6 bmse000311 1 7 bmse000311 1 8 bmse000311 1 9 bmse000311 1 10 bmse000311 1 11 bmse000311 1 12 bmse000311 1 13 bmse000311 1 14 bmse000311 1 15 bmse000311 1 16 bmse000311 1 17 bmse000311 1 18 bmse000311 1 19 bmse000311 1 20 bmse000311 1 21 bmse000311 1 22 bmse000311 1 23 bmse000311 1 24 bmse000311 1 25 bmse000311 1 26 bmse000311 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 9.2 integration bmse000311 1 2 9.49 integration bmse000311 1 3 7.11 integration bmse000311 1 4 7.06 integration bmse000311 1 5 5.77 integration bmse000311 1 6 5.99 integration bmse000311 1 7 2.36 integration bmse000311 1 8 9.47 integration bmse000311 1 9 12.5 integration bmse000311 1 10 9.1 integration bmse000311 1 11 2.81 integration bmse000311 1 12 5.19 integration bmse000311 1 13 1.98 integration bmse000311 1 14 2.81 integration bmse000311 1 15 2.08 integration bmse000311 1 16 3.69 integration bmse000311 1 17 4.93 integration bmse000311 1 18 3.29 integration bmse000311 1 19 3.22 integration bmse000311 1 20 3.91 integration bmse000311 1 21 3.87 integration bmse000311 1 22 3.33 integration bmse000311 1 23 2.26 integration bmse000311 1 24 2.3 integration bmse000311 1 25 2.33 integration bmse000311 1 26 1.85 integration bmse000311 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.0919 d bmse000311 1 2 1 8.0768 d bmse000311 1 3 1 6.1305 d bmse000311 1 4 1 6.1154 d bmse000311 1 5 1 5.9997 d bmse000311 1 6 1 5.9923 d bmse000311 1 7 1 4.3527 m bmse000311 1 8 1 4.3424 m bmse000311 1 9 1 4.337 m bmse000311 1 10 1 4.3304 m bmse000311 1 11 1 4.3201 m bmse000311 1 12 1 4.2384 s bmse000311 1 13 1 4.0677 ddd bmse000311 1 14 1 4.0614 ddd bmse000311 1 15 1 4.0551 ddd bmse000311 1 16 1 4.0439 ddd bmse000311 1 17 1 4.0376 ddd bmse000311 1 18 1 4.0316 ddd bmse000311 1 19 1 3.9891 ddd bmse000311 1 20 1 3.9829 ddd bmse000311 1 21 1 3.9795 ddd bmse000311 1 22 1 3.9732 ddd bmse000311 1 23 1 3.9655 ddd bmse000311 1 24 1 3.9593 ddd bmse000311 1 25 1 3.9557 ddd bmse000311 1 26 1 3.9496 ddd bmse000311 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.0919 1 1 1 H23 ? bmse000311 1 2 1 8.0768 1 1 1 H23 ? bmse000311 1 3 1 6.1305 1 1 1 H22 ? bmse000311 1 4 1 6.1154 1 1 1 H22 ? bmse000311 1 5 1 5.9997 1 1 1 H29 ? bmse000311 1 6 1 5.9923 1 1 1 H29 ? bmse000311 1 7 1 4.3527 1 1 1 H27 'strong coupling and overlap of chem shift' bmse000311 1 7 1 4.3527 1 1 1 H28 'strong coupling and overlap of chem shift' bmse000311 1 8 1 4.3424 1 1 1 H27 'strong coupling and overlap of chem shift' bmse000311 1 8 1 4.3424 1 1 1 H28 'strong coupling and overlap of chem shift' bmse000311 1 9 1 4.337 1 1 1 H27 'strong coupling and overlap of chem shift' bmse000311 1 9 1 4.337 1 1 1 H28 'strong coupling and overlap of chem shift' bmse000311 1 10 1 4.3304 1 1 1 H27 'strong coupling and overlap of chem shift' bmse000311 1 10 1 4.3304 1 1 1 H28 'strong coupling and overlap of chem shift' bmse000311 1 11 1 4.3201 1 1 1 H27 'strong coupling and overlap of chem shift' bmse000311 1 11 1 4.3201 1 1 1 H28 'strong coupling and overlap of chem shift' bmse000311 1 12 1 4.2384 1 1 1 H26 broad bmse000311 1 13 1 4.0677 1 1 1 H24 'ambiguity 26,27; coupling with 31P' bmse000311 1 13 1 4.0677 1 1 1 H25 'ambiguity 26,27; coupling with 31P' bmse000311 1 14 1 4.0614 1 1 1 H24 ? bmse000311 1 14 1 4.0614 1 1 1 H25 ? bmse000311 1 15 1 4.0551 1 1 1 H24 ? bmse000311 1 15 1 4.0551 1 1 1 H25 ? bmse000311 1 16 1 4.0439 1 1 1 H24 ? bmse000311 1 16 1 4.0439 1 1 1 H25 ? bmse000311 1 17 1 4.0376 1 1 1 H24 ? bmse000311 1 17 1 4.0376 1 1 1 H25 ? bmse000311 1 18 1 4.0316 1 1 1 H24 ? bmse000311 1 18 1 4.0316 1 1 1 H25 ? bmse000311 1 19 1 3.9891 1 1 1 H25 ? bmse000311 1 19 1 3.9891 1 1 1 H24 ? bmse000311 1 20 1 3.9829 1 1 1 H25 ? bmse000311 1 20 1 3.9829 1 1 1 H24 ? bmse000311 1 21 1 3.9795 1 1 1 H25 ? bmse000311 1 21 1 3.9795 1 1 1 H24 ? bmse000311 1 22 1 3.9732 1 1 1 H25 ? bmse000311 1 22 1 3.9732 1 1 1 H24 ? bmse000311 1 23 1 3.9655 1 1 1 H25 ? bmse000311 1 23 1 3.9655 1 1 1 H24 ? bmse000311 1 24 1 3.9593 1 1 1 H25 ? bmse000311 1 24 1 3.9593 1 1 1 H24 ? bmse000311 1 25 1 3.9557 1 1 1 H25 ? bmse000311 1 25 1 3.9557 1 1 1 H24 ? bmse000311 1 26 1 3.9496 1 1 1 H25 ? bmse000311 1 26 1 3.9496 1 1 1 H24 ? bmse000311 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000311 1 2 bmse000311 1 3 bmse000311 1 4 bmse000311 1 5 bmse000311 1 6 bmse000311 1 7 bmse000311 1 8 bmse000311 1 9 bmse000311 1 10 bmse000311 1 11 bmse000311 1 12 bmse000311 1 13 bmse000311 1 14 bmse000311 1 15 bmse000311 1 16 bmse000311 1 17 bmse000311 1 18 bmse000311 1 19 bmse000311 1 20 bmse000311 1 21 bmse000311 1 22 bmse000311 1 23 bmse000311 1 24 bmse000311 1 25 bmse000311 1 26 bmse000311 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 69.740 Height bmse000311 1 2 77.351 Height bmse000311 1 3 56.750 Height bmse000311 1 4 55.931 Height bmse000311 1 5 45.707 Height bmse000311 1 6 48.252 Height bmse000311 1 7 18.318 Height bmse000311 1 8 73.725 Height bmse000311 1 9 98.999 Height bmse000311 1 10 72.521 Height bmse000311 1 11 22.456 Height bmse000311 1 12 40.748 Height bmse000311 1 13 15.387 Height bmse000311 1 14 21.959 Height bmse000311 1 15 16.332 Height bmse000311 1 16 28.770 Height bmse000311 1 17 38.925 Height bmse000311 1 18 26.220 Height bmse000311 1 19 24.834 Height bmse000311 1 20 30.728 Height bmse000311 1 21 30.669 Height bmse000311 1 22 26.311 Height bmse000311 1 23 17.957 Height bmse000311 1 24 18.004 Height bmse000311 1 25 18.325 Height bmse000311 1 26 14.819 Height bmse000311 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.091 bmse000311 1 2 1 8.077 bmse000311 1 3 1 6.130 bmse000311 1 4 1 6.116 bmse000311 1 5 1 6.000 bmse000311 1 6 1 5.992 bmse000311 1 7 1 4.353 bmse000311 1 8 1 4.342 bmse000311 1 9 1 4.336 bmse000311 1 10 1 4.330 bmse000311 1 11 1 4.320 bmse000311 1 12 1 4.238 bmse000311 1 13 1 4.067 bmse000311 1 14 1 4.061 bmse000311 1 15 1 4.055 bmse000311 1 16 1 4.044 bmse000311 1 17 1 4.037 bmse000311 1 18 1 4.031 bmse000311 1 19 1 3.988 bmse000311 1 20 1 3.983 bmse000311 1 21 1 3.979 bmse000311 1 22 1 3.973 bmse000311 1 23 1 3.966 bmse000311 1 24 1 3.959 bmse000311 1 25 1 3.955 bmse000311 1 26 1 3.949 bmse000311 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000311 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 27777.7777777778 bmse000311 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000311 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000311 2 2 bmse000311 2 3 bmse000311 2 4 bmse000311 2 5 bmse000311 2 6 bmse000311 2 7 bmse000311 2 8 bmse000311 2 9 bmse000311 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 168.9094 s bmse000311 2 2 1 160.5539 s bmse000311 2 3 1 144.5966 s bmse000311 2 4 1 99.3758 s bmse000311 2 5 1 91.8494 s bmse000311 2 6 1 86.2398 s bmse000311 2 7 1 77.0616 s bmse000311 2 8 1 72.38 s bmse000311 2 9 1 65.6502 s bmse000311 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 168.9094 1 1 1 C5 bmse000311 2 2 1 160.5539 1 1 1 C9 bmse000311 2 3 1 144.5966 1 1 1 C2 bmse000311 2 4 1 99.3758 1 1 1 C1 bmse000311 2 5 1 91.8494 1 1 1 C8 bmse000311 2 6 1 86.2398 1 1 1 C4 bmse000311 2 7 1 77.0616 1 1 1 C7 bmse000311 2 8 1 72.38 1 1 1 C6 bmse000311 2 9 1 65.6502 1 1 1 C3 bmse000311 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000311 2 2 bmse000311 2 3 bmse000311 2 4 bmse000311 2 5 bmse000311 2 6 bmse000311 2 7 bmse000311 2 8 bmse000311 2 9 bmse000311 2 10 bmse000311 2 11 bmse000311 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 33.852 Height bmse000311 2 2 38.547 Height bmse000311 2 3 86.751 Height bmse000311 2 4 80.968 Height bmse000311 2 5 98.319 Height bmse000311 2 6 47.461 Height bmse000311 2 7 41.285 Height bmse000311 2 8 97.616 Height bmse000311 2 9 93.953 Height bmse000311 2 10 39.226 Height bmse000311 2 11 35.812 Height bmse000311 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 168.912 bmse000311 2 2 1 160.557 bmse000311 2 3 1 144.600 bmse000311 2 4 1 99.390 bmse000311 2 5 1 91.861 bmse000311 2 6 1 86.300 bmse000311 2 7 1 86.227 bmse000311 2 8 1 77.081 bmse000311 2 9 1 72.401 bmse000311 2 10 1 65.687 bmse000311 2 11 1 65.653 bmse000311 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000311 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 27662.5172890733 bmse000311 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000311 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000311 3 2 bmse000311 3 3 bmse000311 3 4 bmse000311 3 5 bmse000311 3 6 bmse000311 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.5966 s bmse000311 3 2 1 99.3758 s bmse000311 3 3 1 91.8494 s bmse000311 3 4 1 86.2398 s bmse000311 3 5 1 77.0616 s bmse000311 3 6 1 72.38 s bmse000311 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 144.5966 1 1 1 C2 bmse000311 3 2 1 99.3758 1 1 1 C1 bmse000311 3 3 1 91.8494 1 1 1 C8 bmse000311 3 4 1 86.2398 1 1 1 C4 bmse000311 3 5 1 77.0616 1 1 1 C7 bmse000311 3 6 1 72.38 1 1 1 C6 bmse000311 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000311 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 27662.5172890733 bmse000311 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000311 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000311 4 2 bmse000311 4 3 bmse000311 4 4 bmse000311 4 5 bmse000311 4 6 bmse000311 4 7 bmse000311 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.5966 s bmse000311 4 2 1 99.3758 s bmse000311 4 3 1 91.8494 s bmse000311 4 4 1 86.2398 s bmse000311 4 5 1 77.0616 s bmse000311 4 6 1 72.38 s bmse000311 4 7 1 65.6502 s bmse000311 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 144.5966 1 1 1 C2 bmse000311 4 2 1 99.3758 1 1 1 C1 bmse000311 4 3 1 91.8494 1 1 1 C8 bmse000311 4 4 1 86.2398 1 1 1 C4 bmse000311 4 5 1 77.0616 1 1 1 C7 bmse000311 4 6 1 72.38 1 1 1 C6 bmse000311 4 7 1 65.6502 1 1 1 C3 bmse000311 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000311 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000311 5 2 C 13 'Full C' 22434.0998317442 bmse000311 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000311 5 3 $software_3 bmse000311 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000311 5 2 bmse000311 5 3 bmse000311 5 4 bmse000311 5 5 bmse000311 5 6 bmse000311 5 7 bmse000311 5 8 bmse000311 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.0844 bmse000311 5 1 2 144.5966 bmse000311 5 2 1 6.123 bmse000311 5 2 2 99.3758 bmse000311 5 3 1 5.996 bmse000311 5 3 2 91.8494 bmse000311 5 4 1 4.3364 bmse000311 5 4 2 77.0616 bmse000311 5 5 1 4.3364 bmse000311 5 5 2 72.38 bmse000311 5 6 1 4.2384 bmse000311 5 6 2 86.2398 bmse000311 5 7 1 4.050 bmse000311 5 7 2 65.6502 bmse000311 5 8 1 3.969 bmse000311 5 8 2 65.6502 bmse000311 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.0844 1 1 1 H23 ? bmse000311 5 1 2 144.5966 1 1 1 C2 ? bmse000311 5 2 1 6.123 1 1 1 H22 ? bmse000311 5 2 2 99.3758 1 1 1 C1 ? bmse000311 5 3 1 5.996 1 1 1 H29 ? bmse000311 5 3 2 91.8494 1 1 1 C8 ? bmse000311 5 4 1 4.3364 1 1 1 H27 ? bmse000311 5 4 1 4.3364 1 1 1 H28 ? bmse000311 5 4 2 77.0616 1 1 1 C7 ? bmse000311 5 5 1 4.3364 1 1 1 H27 ? bmse000311 5 5 1 4.3364 1 1 1 H28 ? bmse000311 5 5 2 72.38 1 1 1 C6 ? bmse000311 5 6 1 4.2384 1 1 1 H26 ? bmse000311 5 6 2 86.2398 1 1 1 C4 ? bmse000311 5 7 1 4.050 1 1 1 H24 'ambiguity 26,27' bmse000311 5 7 1 4.050 1 1 1 H25 'ambiguity 26,27' bmse000311 5 7 2 65.6502 1 1 1 C4 ? bmse000311 5 8 1 3.969 1 1 1 H24 'ambiguity 26,27' bmse000311 5 8 1 3.969 1 1 1 H25 'ambiguity 26,27' bmse000311 5 8 2 65.6502 1 1 1 C3 ? bmse000311 5 stop_ save_